MPQC  3.0.0-alpha
ccsd_t1.h
1 //
2 // ccsd_t1.h --- computes the T1 residual vector of CCSD
3 //
4 // Copyright (C) 2009 Toru Shiozaki
5 //
6 // Author: Toru Shiozaki <shiozaki.toru@gmail.com>
7 // Maintainer: TS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 // The U.S. Government is granted a limited license as per AL 91-7.
26 //
27 
28 #ifndef _chemistry_qc_ccr12_ccsd_t1_h
29 #define _chemistry_qc_ccr12_ccsd_t1_h
30 
31 #include <chemistry/qc/ccr12/ccr12_info.h>
32 
33 namespace sc {
34 
35 class CCSD_T1 {
36 
37  protected:
38  CCR12_Info* z;
39  std::vector<Tensor*> in;
40 
41  void smith_0_1(Ref<Tensor>&); //z->f1()=>out
42  void offset_smith_0_2();
43  void smith_0_2_0(); //z->f1()=>in.at(1)
44  void offset_smith_1_4();
45  void smith_1_4_0(); //z->f1()=>in.at(2)
46  void smith_2_11(); //z->t1(),z->v2()=>in.at(2)
47  void smith_1_4(); //z->t1(),in.at(2)=>in.at(1)
48  void smith_1_7(); //z->t1(),z->v2()=>in.at(1)
49  void smith_1_14(); //z->t2(),z->v2()=>in.at(1)
50  void smith_0_2(Ref<Tensor>&); //z->t1(),in.at(1)=>out
51  void offset_smith_0_3();
52  void smith_0_3_0(); //z->f1()=>in.at(1)
53  void smith_1_8(); //z->t1(),z->v2()=>in.at(1)
54  void smith_0_3(Ref<Tensor>&); //z->t1(),in.at(1)=>out
55  void offset_smith_0_5();
56  void smith_0_5_0(); //z->f1()=>in.at(1)
57  void smith_1_12(); //z->t1(),z->v2()=>in.at(1)
58  void smith_0_5(Ref<Tensor>&); //z->t2(),in.at(1)=>out
59  void smith_0_6(Ref<Tensor>&); //z->t1(),z->v2()=>out
60  void offset_smith_0_9();
61  void smith_0_9_0(); //z->v2()=>in.at(1)
62  void smith_1_13(); //z->t1(),z->v2()=>in.at(1)
63  void smith_0_9(Ref<Tensor>&); //z->t2(),in.at(1)=>out
64  void smith_0_10(Ref<Tensor>&); //z->t2(),z->v2()=>out
65 
66  public:
67  CCSD_T1(CCR12_Info* info);
68  ~CCSD_T1();
69 
70  void compute_amp(Ref<Tensor>& out);
71 
72 };
73 
74 
75 
76 }
77 
78 #endif
79 
80 
sc::Ref
A template class that maintains references counts.
Definition: ref.h:361
sc::CCSD_T1
Definition: ccsd_t1.h:35
sc
Contains all MPQC code up to version 3.
Definition: mpqcin.h:14
sc::CCR12_Info
CCR12_Info is the compilation of members that are used in CC and CC-R12 methods.
Definition: ccr12_info.h:50

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